PC-Compounds ::= { { id { id cid 50746461 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 10, 14, 32, 8, 9, 10, 11, 12, 14, 20, 40, 18, 32, 47, 13, 14, 34, 11, 16, 12, 17, 15, 35, 36, 37, 18, 22, 19, 38, 21, 39, 24, 21, 41, 23, 26, 42, 25, 43, 28, 29, 27, 44, 27, 45, 30, 46, 48, 31, 49, 50, 51, 52, 31, 53, 54, 33, 55, 56, 57 }, order { double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 13, bottom 14, below 34, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 11048, 10, -4 }, { -20566, 10, -4 }, { 12058, 10, -4 }, { 1427, 10, -4 }, { 2211, 10, -3 }, { -23531, 10, -4 }, { 12556, 10, -4 }, { -9239, 10, -4 }, { 2573, 10, -4 }, { 10616, 10, -4 }, { 13048, 10, -4 }, { 21098, 10, -4 }, { -355, 10, -3 }, { -1828, 10, -3 }, { 30614, 10, -4 }, { -6287, 10, -4 }, { 14552, 10, -4 }, { 26182, 10, -4 }, { -4698, 10, -4 }, { -32269, 10, -4 }, { 5732, 10, -4 }, { 44262, 10, -4 }, { -36705, 10, -4 }, { 35399, 10, -4 }, { 53481, 10, -4 }, { -36443, 10, -4 }, { 4905, 10, -3 }, { -45315, 10, -4 }, { -32396, 10, -4 }, { -45054, 10, -4 }, { -4949, 10, -3 }, { 652, 10, -3 }, { -8502, 10, -4 }, { -15789, 10, -4 }, { 1082, 10, -4 }, { 3896, 10, -4 }, { -11554, 10, -4 }, { -14678, 10, -4 }, { 22654, 10, -4 }, { -20784, 10, -4 }, { -11617, 10, -4 }, { 699, 10, -3 }, { 47868, 10, -4 }, { 32823, 10, -4 }, { 64109, 10, -4 }, { -33455, 10, -4 }, { 6229, 10, -4 }, { 5624, 10, -3 }, { -48866, 10, -4 }, { -36779, 10, -4 }, { -35579, 10, -4 }, { -21513, 10, -4 }, { -48298, 10, -4 }, { -56188, 10, -4 }, { -12699, 10, -4 }, { -11385, 10, -4 }, { -124, 10, -2 } }, y { { -2436, 10, -4 }, { -2545, 10, -4 }, { -44661, 10, -4 }, { 16759, 10, -4 }, { 15548, 10, -4 }, { 4773, 10, -4 }, { -21263, 10, -4 }, { 17419, 10, -4 }, { 27, 10, -1 }, { 631, 10, -3 }, { 26193, 10, -4 }, { 6069, 10, -4 }, { 17906, 10, -4 }, { 5241, 10, -4 }, { -5256, 10, -4 }, { 37878, 10, -4 }, { 36226, 10, -4 }, { -18363, 10, -4 }, { 47807, 10, -4 }, { -4952, 10, -4 }, { 46993, 10, -4 }, { -2594, 10, -4 }, { -403, 10, -3 }, { -28809, 10, -4 }, { -1304, 10, -3 }, { -15561, 10, -4 }, { -26148, 10, -4 }, { -13717, 10, -4 }, { 7222, 10, -4 }, { -25249, 10, -4 }, { -24327, 10, -4 }, { -3376, 10, -3 }, { -32633, 10, -4 }, { 26045, 10, -4 }, { 8567, 10, -4 }, { 25889, 10, -4 }, { 20016, 10, -4 }, { 39339, 10, -4 }, { 35657, 10, -4 }, { 12244, 10, -4 }, { 56173, 10, -4 }, { 54698, 10, -4 }, { 7563, 10, -4 }, { -39214, 10, -4 }, { -1097, 10, -3 }, { -17053, 10, -4 }, { -13326, 10, -4 }, { -34273, 10, -4 }, { -13157, 10, -4 }, { 6436, 10, -4 }, { 16835, 10, -4 }, { 7193, 10, -4 }, { -33527, 10, -4 }, { -31874, 10, -4 }, { -41876, 10, -4 }, { -24343, 10, -4 }, { -31041, 10, -4 } }, z { { -19446, 10, -4 }, { -27676, 10, -4 }, { 6527, 10, -4 }, { -10348, 10, -4 }, { 8814, 10, -4 }, { -5575, 10, -4 }, { 3722, 10, -4 }, { -20274, 10, -4 }, { -554, 10, -4 }, { -10874, 10, -4 }, { 8688, 10, -4 }, { 56, 10, -4 }, { -34369, 10, -4 }, { -18463, 10, -4 }, { 817, 10, -4 }, { 71, 10, -4 }, { 18367, 10, -4 }, { 2582, 10, -4 }, { 9755, 10, -4 }, { -159, 10, -4 }, { 18903, 10, -4 }, { -267, 10, -4 }, { 13033, 10, -4 }, { 3263, 10, -4 }, { 415, 10, -4 }, { -8195, 10, -4 }, { 218, 10, -3 }, { 18189, 10, -4 }, { 21871, 10, -4 }, { -3039, 10, -4 }, { 10153, 10, -4 }, { 5541, 10, -4 }, { 6292, 10, -4 }, { -19337, 10, -4 }, { -37668, 10, -4 }, { -35309, 10, -4 }, { -41565, 10, -4 }, { -6597, 10, -4 }, { 25603, 10, -4 }, { 732, 10, -4 }, { 10143, 10, -4 }, { 26449, 10, -4 }, { -1683, 10, -4 }, { 4605, 10, -4 }, { -437, 10, -4 }, { -18466, 10, -4 }, { 3369, 10, -4 }, { 2705, 10, -4 }, { 28445, 10, -4 }, { 31881, 10, -4 }, { 177, 10, -2 }, { 23104, 10, -4 }, { -9279, 10, -4 }, { 14168, 10, -4 }, { 10358, 10, -4 }, { 12806, 10, -4 }, { -3785, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0306545D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1207001, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50777, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10675989 125 16244311460951043236", "10794284 68 17843997843084289648", "11552529 35 18121781625804434490", "12104220 1 18342459206395605874", "12156800 1 16466203979592896703", "12677640 9 18412833461253349947", "12786520 15 17983049741264255107", "12788726 201 18340784645727693566", "13103583 49 18201734920125790825", "13135754 10 17910133316700798430", "13402501 40 18186518808663811635", "13533116 47 18122912186236421235", "13583140 156 18270959180601162613", "150020 26 17825691085834074939", "15324884 4 17752739567430946405", "19315092 285 17985830569664078627", "20775530 9 18187083940565783411", "21133410 38 17334499796938638799", "21756936 100 16330477528224408105", "23559900 14 18041555970832976709", "3737641 26 18267031552851706486", "392239 28 18339918230507094418", "463206 1 18335712658328597179", "469060 322 15868052164717006019", "484985 159 17975412412837088402", "50150288 127 17412743904506908640", "5309563 4 18411978061737913779", "550186 83 16610622808887497273", "57527358 35 14689468394253590632", "86090 222 17823417282903114499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64159, 10, -2 }, { 842, 10, -2 }, { 624, 10, -2 }, { 226, 10, -2 }, { 105, 10, -2 }, { 389, 10, -2 }, { 163, 10, -2 }, { -985, 10, -2 }, { -263, 10, -2 }, { -206, 10, -2 }, { -331, 10, -2 }, { 169, 10, -2 }, { 177, 10, -2 }, { 69, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 140317, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3444, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 51, 43, 93, 94, 37, 10, 63, 82, 54, 64, 44, 91, 79, 95, 57, 90, 58, 13, 28, 34, 39, 72, 83, 15, 75, 25, 71, 84, 12, 59, 73, 31, 47, 53, 4, 65, 76, 46, 29, 20, 56, 9, 48, 68, 23, 14, 26, 81, 22, 6, 50, 38, 45, 11, 69, 33, 3, 67, 60, 16, 61, 85, 55, 30, 62, 36, 78, 87, 40, 70, 17, 41, 74, 18, 21, 92, 7, 89, 2, 80, 86, 66, 42, 8, 77, 88, 32, 35, 52, 19, 49, 24, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.57", "10 0.63", "11 0.18", "12 0.36", "14 0.57", "15 0.09", "16 -0.15", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.57", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 0.57", "33 0.06", "38 0.15", "39 0.15", "4 -0.48", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.63", "53 0.15", "54 0.15", "6 -0.55", "7 -0.55", "8 0.36", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 7, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 15 18 22 24 25 27 rings", "6 20 23 26 28 30 31 rings", "6 4 5 9 10 11 12 rings", "6 9 11 16 17 19 21 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } } }